Detailed information for compound 155074

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.06 | Formula: C31H25ClN2O3S
  • H donors: 1 H acceptors: 3 LogP: 7.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC1Cc2c(OCc3ccc(cn3)c3ccccc3)ccc3c2c(S1)c(C(=O)O)n3Cc1ccc(cc1)Cl
  • InChi: 1S/C31H25ClN2O3S/c1-19-15-25-27(37-18-24-12-9-22(16-33-24)21-5-3-2-4-6-21)14-13-26-28(25)30(38-19)29(31(35)36)34(26)17-20-7-10-23(32)11-8-20/h2-14,16,19H,15,17-18H2,1H3,(H,35,36)
  • InChiKey: ZSZOGGQZHMIOHD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) Smad1 0.0017 0.0113 0.0113
Trypanosoma brucei PAB1-binding protein , putative 0.0079 0.2105 0.5
Schistosoma mansoni smad1 5 8 and 0.0017 0.0113 0.0113
Brugia malayi MH1 domain containing protein 0.0017 0.0113 0.0113
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3602 0.3602
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.2105 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0113 0.0113
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0113 0.0113
Schistosoma mansoni smad 0.0017 0.0113 0.0113
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0175 0.5201 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0323 1 1
Schistosoma mansoni smad1 5 8 and 0.0017 0.0113 0.0113
Echinococcus granulosus Polycystic kidney disease protein 0.0048 0.1092 0.1092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0323 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1092 0.1092
Schistosoma mansoni lipoxygenase 0.0285 0.8766 0.8766
Loa Loa (eye worm) hypothetical protein 0.0175 0.5201 0.5201
Loa Loa (eye worm) doublecortin family protein 0.0048 0.1092 0.1092
Echinococcus multilocularis smad 0.0017 0.0113 0.0113
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0113 0.0113
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0285 0.8766 0.8766
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0113 0.0113
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.2105 0.5
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.2105 0.2105
Schistosoma mansoni rab6-interacting 0.0048 0.1092 0.1092
Schistosoma mansoni hypothetical protein 0.0035 0.0697 0.0697
Brugia malayi Doublecortin family protein 0.0048 0.1092 0.1092
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0113 0.0113
Brugia malayi hypothetical protein 0.0048 0.1092 0.1092
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0113 0.0113
Loa Loa (eye worm) transcription factor SMAD2 0.0255 0.7792 0.7792
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3602 0.3602
Echinococcus multilocularis RUN 0.0048 0.1092 0.1092
Schistosoma mansoni polycystin 1-related 0.0048 0.1092 0.1092
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.1092 0.1092
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0323 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0079 0.2105 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1092 0.1092
Brugia malayi MH2 domain containing protein 0.0017 0.0113 0.0113
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.0697 0.0697
Brugia malayi MH2 domain containing protein 0.0017 0.0113 0.0113
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.3602 0.3602
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0014 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0255 0.7792 0.7792
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0014 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3602 0.3602
Onchocerca volvulus 0.0048 0.1092 0.2099
Schistosoma mansoni smad1 5 8 and 0.0017 0.0113 0.0113
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.1092 0.1092
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.2105 1
Schistosoma mansoni loxhd1 0.0048 0.1092 0.1092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0323 1 1
Brugia malayi Smad1 0.0017 0.0113 0.0113
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0014 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0323 1 1
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0014 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0323 1 1
Onchocerca volvulus 0.0048 0.1092 0.2099
Leishmania major hypothetical protein, conserved 0.0079 0.2105 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.1092 0.1092
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0014 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3602 0.3602
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.1092 0.1092
Echinococcus granulosus smad 0.0017 0.0113 0.0113
Toxoplasma gondii LsmAD domain-containing protein 0.0079 0.2105 0.5
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0014 0 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0285 0.8766 0.8766
Schistosoma mansoni lipoxygenase 0.0199 0.5993 0.5993
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0113 0.0113
Brugia malayi hypothetical protein 0.0048 0.1092 0.1092
Brugia malayi hypothetical protein 0.0051 0.12 0.12
Brugia malayi MH2 domain containing protein 0.0255 0.7792 0.7792
Echinococcus granulosus tar DNA binding protein 0.0125 0.3602 0.3602
Loa Loa (eye worm) TAR-binding protein 0.0125 0.3602 0.3602
Brugia malayi hypothetical protein 0.0079 0.2105 0.2105
Brugia malayi N-terminal motif family protein 0.0175 0.5201 0.5201
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3602 0.3602
Schistosoma mansoni rab6-interacting 0.0048 0.1092 0.1092
Schistosoma mansoni Smad4 0.0017 0.0113 0.0113
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.1092 0.1092
Brugia malayi MH1 domain containing protein 0.0017 0.0113 0.0113
Echinococcus multilocularis tar DNA binding protein 0.0125 0.3602 0.3602
Loa Loa (eye worm) RNA binding protein 0.0125 0.3602 0.3602
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.0697 0.0697
Brugia malayi RNA binding protein 0.0125 0.3602 0.3602
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0014 0 0.5
Echinococcus multilocularis Smad4 0.0017 0.0113 0.0113
Echinococcus granulosus RUN 0.0048 0.1092 0.1092
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0323 1 1
Brugia malayi TAR-binding protein 0.0125 0.3602 0.3602
Echinococcus granulosus Smad4 0.0017 0.0113 0.0113
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.2105 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0323 1 1
Entamoeba histolytica G protein alpha subunit, putative 0.0014 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.3602 0.3602
Echinococcus multilocularis Polycystic kidney disease protein 0.0048 0.1092 0.1092

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 97 nM In vitro inhibition of LTB4 biosynthesis in [Ca2+]-ionophore-activated human polymorphonuclear leukocytes ChEMBL. 8410991
IC50 (functional) = 97 nM In vitro inhibition of LTB4 biosynthesis in [Ca2+]-ionophore-activated human polymorphonuclear leukocytes ChEMBL. 8410991
IC50 (binding) = 2000 nM In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes ChEMBL. 8410991
IC50 (binding) = 2000 nM In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes ChEMBL. 8410991

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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